Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -233.603695 |
Energy at 298.15K | -233.614851 |
Nuclear repulsion energy | 193.071409 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3867 | 3718 | 18.12 | |||
2 | A | 3120 | 3000 | 36.04 | |||
3 | A | 3116 | 2996 | 19.47 | |||
4 | A | 3110 | 2990 | 51.06 | |||
5 | A | 3104 | 2984 | 18.22 | |||
6 | A | 3078 | 2959 | 31.50 | |||
7 | A | 3037 | 2920 | 31.94 | |||
8 | A | 3033 | 2916 | 9.90 | |||
9 | A | 3028 | 2911 | 23.87 | |||
10 | A | 2967 | 2852 | 50.43 | |||
11 | A | 1510 | 1451 | 11.48 | |||
12 | A | 1499 | 1441 | 4.60 | |||
13 | A | 1494 | 1436 | 0.23 | |||
14 | A | 1487 | 1429 | 4.21 | |||
15 | A | 1480 | 1423 | 0.44 | |||
16 | A | 1422 | 1368 | 27.93 | |||
17 | A | 1405 | 1351 | 8.58 | |||
18 | A | 1396 | 1342 | 8.40 | |||
19 | A | 1387 | 1334 | 4.27 | |||
20 | A | 1361 | 1309 | 3.19 | |||
21 | A | 1317 | 1266 | 0.99 | |||
22 | A | 1244 | 1196 | 11.45 | |||
23 | A | 1193 | 1147 | 0.67 | |||
24 | A | 1159 | 1114 | 0.98 | |||
25 | A | 1121 | 1078 | 0.15 | |||
26 | A | 1092 | 1049 | 124.42 | |||
27 | A | 968 | 931 | 0.11 | |||
28 | A | 948 | 911 | 5.06 | |||
29 | A | 922 | 886 | 0.45 | |||
30 | A | 896 | 861 | 7.69 | |||
31 | A | 819 | 788 | 5.73 | |||
32 | A | 488 | 469 | 5.83 | |||
33 | A | 411 | 395 | 1.97 | |||
34 | A | 351 | 337 | 6.10 | |||
35 | A | 296 | 285 | 85.36 | |||
36 | A | 257 | 247 | 1.00 | |||
37 | A | 238 | 229 | 30.16 | |||
38 | A | 218 | 210 | 1.21 | |||
39 | A | 118 | 114 | 3.12 |
A | B | C |
---|---|---|
0.25177 | 0.11724 | 0.08810 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.451 | 0.005 | -0.346 |
C2 | -0.781 | -0.695 | 0.234 |
C3 | 1.715 | -0.768 | 0.028 |
C4 | 0.533 | 1.463 | 0.105 |
O5 | -2.009 | -0.115 | -0.155 |
H6 | 0.340 | -0.009 | -1.439 |
H7 | 1.668 | -1.806 | -0.318 |
H8 | 2.606 | -0.309 | -0.413 |
H9 | 1.859 | -0.786 | 1.116 |
H10 | -0.348 | 2.033 | -0.210 |
H11 | 0.615 | 1.535 | 1.198 |
H12 | 1.408 | 1.962 | -0.323 |
H13 | -0.815 | -1.731 | -0.124 |
H14 | -0.690 | -0.740 | 1.334 |
H15 | -2.083 | 0.735 | 0.286 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5315 | 1.5283 | 1.5286 | 2.4706 | 1.0986 | 2.1822 | 2.1787 | 2.1786 | 2.1840 | 2.1797 | 2.1785 | 2.1598 | 2.1632 | 2.7121 | C2 | 1.5315 | 2.5057 | 2.5301 | 1.4130 | 2.1280 | 2.7453 | 3.4697 | 2.7847 | 2.7981 | 2.8019 | 3.4876 | 1.0961 | 1.1043 | 1.9349 | C3 | 1.5283 | 2.5057 | 2.5259 | 3.7856 | 2.1497 | 1.0954 | 1.0947 | 1.0970 | 3.4867 | 2.8069 | 2.7692 | 2.7115 | 2.7366 | 4.0930 | C4 | 1.5286 | 2.5301 | 2.5259 | 3.0032 | 2.1424 | 3.4863 | 2.7760 | 2.7998 | 1.0954 | 1.0977 | 1.0947 | 3.4740 | 2.8030 | 2.7217 | O5 | 2.4706 | 1.4130 | 3.7856 | 3.0032 | 2.6796 | 4.0509 | 4.6264 | 4.1264 | 2.7161 | 3.3819 | 4.0023 | 2.0095 | 2.0850 | 0.9598 | H6 | 1.0986 | 2.1280 | 2.1497 | 2.1424 | 2.6796 | 2.5003 | 2.5058 | 3.0725 | 2.4808 | 3.0680 | 2.5041 | 2.4553 | 3.0471 | 3.0662 | H7 | 2.1822 | 2.7453 | 1.0954 | 3.4863 | 4.0509 | 2.5003 | 1.7689 | 1.7695 | 4.3375 | 3.8165 | 3.7768 | 2.4919 | 3.0699 | 4.5710 | H8 | 2.1787 | 3.4697 | 1.0947 | 2.7760 | 4.6264 | 2.5058 | 1.7689 | 1.7669 | 3.7750 | 3.1553 | 2.5690 | 3.7157 | 3.7546 | 4.8546 | H9 | 2.1786 | 2.7847 | 1.0970 | 2.7998 | 4.1264 | 3.0725 | 1.7695 | 1.7669 | 3.8179 | 2.6346 | 3.1348 | 3.0948 | 2.5584 | 4.3063 | H10 | 2.1840 | 2.7981 | 3.4867 | 1.0954 | 2.7161 | 2.4808 | 4.3375 | 3.7750 | 3.8179 | 1.7767 | 1.7609 | 3.7936 | 3.1922 | 2.2235 | H11 | 2.1797 | 2.8019 | 2.8069 | 1.0977 | 3.3819 | 3.0680 | 3.8165 | 3.1553 | 2.6346 | 1.7767 | 1.7675 | 3.8019 | 2.6259 | 2.9587 | H12 | 2.1785 | 3.4876 | 2.7692 | 1.0947 | 4.0023 | 2.5041 | 3.7768 | 2.5690 | 3.1348 | 1.7609 | 1.7675 | 4.3147 | 3.8008 | 3.7506 | H13 | 2.1598 | 1.0961 | 2.7115 | 3.4740 | 2.0095 | 2.4553 | 2.4919 | 3.7157 | 3.0948 | 3.7936 | 3.8019 | 4.3147 | 1.7670 | 2.8026 | H14 | 2.1632 | 1.1043 | 2.7366 | 2.8030 | 2.0850 | 3.0471 | 3.0699 | 3.7546 | 2.5584 | 3.1922 | 2.6259 | 3.8008 | 1.7670 | 2.2837 | H15 | 2.7121 | 1.9349 | 4.0930 | 2.7217 | 0.9598 | 3.0662 | 4.5710 | 4.8546 | 4.3063 | 2.2235 | 2.9587 | 3.7506 | 2.8026 | 2.2837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 114.019 | C1 | C2 | H13 | 109.447 | |
C1 | C2 | H14 | 109.240 | C1 | C3 | H7 | 111.482 | |
C1 | C3 | H8 | 111.248 | C1 | C3 | H9 | 111.103 | |
C1 | C4 | H10 | 111.610 | C1 | C4 | H11 | 111.128 | |
C1 | C4 | H12 | 111.208 | C2 | C1 | C3 | 109.953 | |
C2 | C1 | C4 | 111.541 | C2 | C1 | H6 | 106.860 | |
C2 | O5 | H15 | 107.731 | C3 | C1 | C4 | 111.437 | |
C3 | C1 | H6 | 108.734 | C4 | C1 | H6 | 108.151 | |
O5 | C2 | H13 | 105.736 | O5 | C2 | H14 | 111.251 | |
H7 | C3 | H8 | 107.742 | H7 | C3 | H9 | 107.625 | |
H8 | C3 | H9 | 107.451 | H10 | C4 | H11 | 108.219 | |
H10 | C4 | H12 | 107.026 | H11 | C4 | H12 | 107.449 | |
H13 | C2 | H14 | 106.847 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.028 | |||
2 | C | -0.078 | |||
3 | C | -0.451 | |||
4 | C | -0.459 | |||
5 | O | -0.451 | |||
6 | H | 0.114 | |||
7 | H | 0.138 | |||
8 | H | 0.139 | |||
9 | H | 0.136 | |||
10 | H | 0.131 | |||
11 | H | 0.133 | |||
12 | H | 0.143 | |||
13 | H | 0.130 | |||
14 | H | 0.102 | |||
15 | H | 0.301 |
x | y | z | Total | |
---|---|---|---|---|
1.063 | 0.730 | 0.758 | 1.496 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.692 | -0.173 | -0.019 |
y | -0.173 | 7.558 | 0.043 |
z | -0.019 | 0.043 | 6.554 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |